(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C27H24F3N5O2 — CID 25105906

IUPAC(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CC5CC4CN5Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C27H24F3N5O2/c1-37-21-9-7-18(8-10-21)23-12-24(27(28,29)30)35-25(32-23)22(13-31-35)26(36)34-16-19-11-20(34)15-33(19)14-17-5-3-2-4-6-17/h2-10,12-13,19-20H,11,14-16H2,1H3
InChIKeyUPEYTSKDRDANJC-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.52
Rot. Bonds5

About (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 25105906) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID25105906
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CC5CC4CN5Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C27H24F3N5O2/c1-37-21-9-7-18(8-10-21)23-12-24(27(28,29)30)35-25(32-23)22(13-31-35)26(36)34-16-19-11-20(34)15-33(19)14-17-5-3-2-4-6-17/h2-10,12-13,19-20H,11,14-16H2,1H3
InChIKeyUPEYTSKDRDANJC-UHFFFAOYSA-N
XLogP4.52
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 25105906) is (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CC5CC4CN5Cc4ccccc4)c3n2)cc1.
What is the InChIKey of (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is UPEYTSKDRDANJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-37-21-9-7-18(8-10-21)23-12-24(27(28,29)30)35-25(32-23)22(13-31-35)26(36)34-16-19-11-20(34)15-33(19)14-17-5-3-2-4-6-17/h2-10,12-13,19-20H,11,14-16H2,1H3.
What are the key properties of (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 507.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 25105906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).